|
7L7 : Summary
Code
|
7L7
|
One-letter code
|
X
|
Molecule name
|
methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
|
Systematic names
|
|
Formula
|
C13 H9 F N2 O3 S
|
Formal charge
|
0
|
Molecular weight
|
292.286 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N |
|
IUPAC InChI | InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8- |
IUPAC InChI key | HTTRHNVVYSAQQD-WQLSENKSSA-N |
|
wwPDB Information |
Atom count
|
29 (20 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-11-18
|
Last modified at
|
2017-07-21
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|